- InChI
- InChI=1S/C5H9NO/c1-4(3-6)5(2)7/h4-5,7H,1-2H3
- InChI Key
- ISMAITBIVCNVDT-UHFFFAOYSA-N
- Formula
- C5H9NO
- SMILES
- CC(O)C(C)C#N
- Molecular Weight1
- 99.13
- CAS
- 38046-46-7
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -17.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -144.44 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 7.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.11 | kJ/mol | Joback Calculated Property |
| log10WS | -0.92 | Crippen Calculated Property | |
| logPoct/wat | 0.527 | Crippen Calculated Property | |
| McVol | 88.560 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Inp | [911.10; 911.10] |
|
|
| Inp | 911.10 | NIST | |
| Inp | 911.10 | NIST | |
| Tboil | 507.18 | K | Joback Calculated Property |
| Tc | 696.56 | K | Joback Calculated Property |
| Tfus | 241.92 | K | Joback Calculated Property |
| Vc | 0.348 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.58; 231.23] | J/mol×K | [507.18; 696.56] |
|
| Cp,gas | 191.58 | J/mol×K | 507.18 | Joback Calculated Property |
| Cp,gas | 199.01 | J/mol×K | 538.74 | Joback Calculated Property |
| Cp,gas | 206.10 | J/mol×K | 570.31 | Joback Calculated Property |
| Cp,gas | 212.86 | J/mol×K | 601.87 | Joback Calculated Property |
| Cp,gas | 219.29 | J/mol×K | 633.43 | Joback Calculated Property |
| Cp,gas | 225.41 | J/mol×K | 665.00 | Joback Calculated Property |
| Cp,gas | 231.23 | J/mol×K | 696.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxy-2-methylbutanenitrile.
Sources
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